5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 535846
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: N1(C(CN(Cc2cnc(nc2)N(C)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H33N5/c1-15(2)18-14-23(8-5-9-24(18)13-16-6-7-16)12-17-10-20-19(21-11-17)22(3)4/h10-11,15-16,18H,5-9,12-14H2,1-4H3
• InChIKey: IBTCIGJEOJFVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85333216
• LogD (pH = 7.4): -0.20614839
• Log P: 2.7696888
• 摩尔折射率: 101.9115 cm^3
• 极化性: 38.903664 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.99
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6